5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid

C20H20N2O4 — CID 164619150

IUPAC5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCCCCc1ccccc1
InChIInChI=1S/C20H20N2O4/c23-20(24)19-14-16-13-17(22(25)26)10-11-18(16)21(19)12-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H,23,24)
InChIKeyQILIZFYNZSRWAX-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.66
Rot. Bonds8

About 5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid

5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid (PubChem CID 164619150) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid
PubChem CID164619150
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCCCCc1ccccc1
InChIInChI=1S/C20H20N2O4/c23-20(24)19-14-16-13-17(22(25)26)10-11-18(16)21(19)12-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H,23,24)
InChIKeyQILIZFYNZSRWAX-UHFFFAOYSA-N
XLogP4.66
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid?
The IUPAC name of 5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid (CID 164619150) is 5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid?
The canonical SMILES for 5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid is O=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCCCCc1ccccc1.
What is the InChIKey of 5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid?
The InChIKey is QILIZFYNZSRWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-20(24)19-14-16-13-17(22(25)26)10-11-18(16)21(19)12-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12H2,(H,23,24).
What are the key properties of 5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid?
5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(5-phenylpentyl)indole-2-carboxylic acid is sourced from PubChem (CID 164619150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).